! Pwscf input file created with pymatgen.py ! Compound: LiSi2N3 &control calculation = 'bands' prefix = 'LiSi2N3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 10.0479378269221780 celldm(2) = 1.0000000000000000 celldm(3) = 0.8989418961192939 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.5038930038119678 nat = 12 ntyp = 3 ecutwfc = 103.00000000 ecutrho = 411.00000000 occupations = 'smearing' smearing = 'f-d' degauss = 1.00000000e-03 noncolin = .true. lspinorb = .true. / &electrons conv_thr = 1.00000000e-08 mixing_beta = 3.00000000e-01 / ATOMIC_SPECIES Li 6.9410 Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF Si 28.0855 Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF N 14.0067 N.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 374 0.00000000 0.00000000 0.00000000 1.0 0.00831176 0.00831176 0.00000000 1.0 0.01662352 0.01662352 0.00000000 1.0 0.02493528 0.02493528 0.00000000 1.0 0.03324705 0.03324705 0.00000000 1.0 0.04155881 0.04155881 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